GENERAL INFO

Title: Prallethrin_RR_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452863
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -964.392328028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6368 1.7847 0.9173 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843

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Energies

Energy Value Units
SCF Done: -964.392328028 Eh
Zero-point correction 0.383279 Eh
Thermal correction to Energy 0.407639 Eh
Thermal correction to Enthalpy 0.408583 Eh
Thermal correction to Gibbs Free Energy 0.326667 Eh
Sum of electronic and zero-point Energies -964.009049 Eh
Sum of electronic and thermal Energies -963.984689 Eh
Sum of electronic and thermal Enthalpies -963.983745 Eh
Sum of electronic and thermal Free Energies -964.065661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6368 1.7847 0.9173 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -964.392328028 Eh

Energy Value Units
HF -964.392328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6368 1.7847 0.9173 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -964.392328028 Eh

Energy Value Units
HF -964.392328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6368 1.7847 0.9173 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4797 -127.6558 -131.5581 5.8703 16.3239 1.5843

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -964.455404432 Eh

Energy Value Units
HF -964.4554044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5718 1.7840 0.8766 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0812 -127.6903 -131.3879 5.9474 16.1598 1.6446

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